Orca 4.2.1 RELEASE 1 2 3 4 5 6 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 Cl F F F O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 1 2 2 2 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Method DFT(GTOs) Exchange WB97X-D3 Correlation WB97X-D3 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.195728 ScalDFX 0.000000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.804272 Range separation parameter mu (erf(mu*r12)/r12) 0.250000 RI-approximation to the Coulomb term is turned on Number of auxiliary basis functions 1294 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 178 Dim 934 ENuc 2151.0026227619 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVNR off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package LIBINT DirectResetFreq 20 Thresh 3.000e-11 Eh TCut 1.000e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-07 Eh 1-El. energy change 1.000e-04 Eh TolErr 1.000e-07 Smallest eigenvalue 5.426e-06 Time for diagonalization 0.510 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.193 sec Total time needed 0.706 sec 17 9 9 9 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX GRIDX6 NOFINALGRIDX grid4 nofinalgrid scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 8 cpcm smd true smdsolvent "WATER" 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Epsilon 78.3550 Refrac 1.0000 Rsolv 1.3000 Surface type GEPOL SES Epsilon function type CPCM Cl F O N C H 2.3800 1.7300 1.5200 1.8900 1.8500 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.4s) GEPOL surface points 1619 GEPOL Volume 2421.1719 GEPOL Surface-area 1222.4573 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.7s -1579.96738568 2151.00262276 -3730.97000845 -6443.61404529 2712.64403684 -0.02702150 -3154.89114925 1574.92376357 2.00320245 89.000103031509 89.000103031509 178.000206063017 -123.748029168090 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2765.4278 -675.5515 -675.4755 -675.4540 -523.9012 -394.5613 -392.9487 -392.3400 -286.7499 -282.8128 -281.6277 -281.4674 -281.4623 -281.4220 -280.7591 -280.7336 -280.4970 -280.4893 -280.3338 -280.1691 -280.1536 -279.3376 -279.1064 -260.7281 -199.5635 -199.3317 -199.3255 -39.3622 -36.8434 -36.7644 -32.0973 -31.6174 -29.8045 -28.0747 -27.5315 -26.3226 -24.8643 -24.7426 -24.0967 -23.6581 -23.0189 -22.5831 -21.3335 -20.8646 -20.6486 -20.0627 -19.4979 -19.3379 -19.1701 -19.0627 -18.7156 -18.3638 -17.5787 -17.0649 -16.7197 -16.4135 -16.1060 -15.9649 -15.8397 -15.7360 -15.4848 -15.2813 -15.1810 -14.9561 -14.7619 -14.6495 -14.5703 -14.2256 -14.1929 -14.0669 -13.9877 -13.8578 -13.3945 -13.2787 -13.1149 -12.8582 -12.4357 -12.2862 -12.0975 -11.9736 -11.3613 -11.2584 -11.1171 -10.5938 -10.1344 -10.0554 -9.9196 -9.1114 -8.7841 0.5291 1.0200 1.2877 2.9747 3.0648 3.3471 3.5268 3.8234 4.0227 4.0388 4.5709 4.5891 4.7284 4.8179 4.9086 5.1824 5.2471 5.4375 5.5299 5.7260 5.8381 5.8842 6.1017 6.1892 6.2823 6.3588 6.4404 6.6640 6.8137 7.0130 7.0632 7.1623 7.3982 7.4726 7.6970 7.7150 7.8806 7.9646 8.0557 8.2231 8.3587 8.5730 8.6294 8.8260 8.8678 9.0481 9.0689 9.1300 9.3678 9.5396 9.6105 9.7014 9.7789 10.0500 10.0727 10.2668 10.3861 10.5923 10.6866 10.8219 10.9184 11.0644 11.2468 11.2953 11.4504 11.6658 12.0029 12.0990 12.1867 12.2959 12.4494 12.4953 12.5172 12.8050 12.8339 12.9315 12.9788 13.2949 13.3831 13.5282 13.5750 13.6078 13.7048 13.8752 14.0822 14.1794 14.2895 14.3812 14.4494 14.5294 14.6421 14.7600 14.8671 14.9582 14.9864 15.1533 15.1941 15.2987 15.4618 15.6174 15.7386 15.8900 16.0173 16.0826 16.3683 16.3820 16.5847 16.7249 16.9576 17.0034 17.2536 17.4320 17.6178 17.6959 17.8193 17.9896 18.1257 18.2222 18.4255 18.5176 18.8803 18.9121 19.2369 19.2622 19.4105 19.7460 19.9393 20.0228 20.0932 20.3910 20.4629 20.5900 20.9337 21.0415 21.1197 21.4124 21.5234 21.6058 21.8407 21.9419 22.1010 22.2391 22.3389 22.5228 22.6686 22.8074 22.8594 22.8976 23.1199 23.3130 23.4653 23.4905 23.6050 23.8929 24.1330 24.3899 24.7990 24.8147 25.0620 25.3122 25.3417 25.4099 25.6571 25.8207 25.9030 26.0199 26.3047 26.6658 26.8685 27.1526 27.3550 27.5726 27.6366 27.9107 28.0335 28.0990 28.3998 28.5510 28.8226 28.8740 28.9696 29.1520 29.2410 29.3806 29.4736 29.6889 29.7515 30.0872 30.1896 30.3428 30.5850 30.8801 31.0128 31.2869 31.4072 31.6049 31.7703 31.9249 31.9783 32.1551 32.1914 32.4188 32.6133 32.9267 33.0097 33.1507 33.4849 33.6376 33.6978 33.8516 33.9847 34.3677 34.4990 34.8558 34.8898 35.0712 35.3965 35.4344 35.7065 35.8294 35.9172 36.1943 36.3537 36.3961 36.8943 37.0871 37.1672 37.3542 37.5897 37.7759 38.0240 38.2349 38.4406 38.7080 38.7918 39.1319 39.2172 39.4750 39.5443 39.7843 39.9195 40.0536 40.4667 40.6912 40.8972 41.0276 41.1558 41.4131 41.6179 41.7890 41.8252 42.0512 42.2167 42.2751 42.5459 42.6718 42.7992 42.8930 43.2188 43.3499 43.4216 43.5160 43.9355 44.0133 44.0750 44.2801 44.6906 44.8522 44.9242 45.0267 45.4409 45.5560 45.7344 45.8683 46.1714 46.4236 46.5025 46.6419 46.7867 47.0983 47.1585 47.3926 47.4906 47.6586 47.7474 48.1392 48.3064 48.8039 48.9072 49.0542 49.1533 49.6705 49.7642 50.0040 50.2983 50.3972 50.6961 50.7528 50.8905 51.0287 51.1768 51.4646 51.5601 51.9594 51.9841 52.2860 52.4128 52.9365 53.1507 53.3686 53.9920 54.0161 54.3865 54.6475 54.9309 55.0232 55.2489 55.4479 55.7795 56.0324 56.4321 56.7253 56.9050 57.1107 57.5954 57.6017 57.9471 58.1140 58.3654 58.4180 58.7665 58.9351 59.2653 59.4174 59.6446 59.7249 59.8283 60.1621 60.4828 60.7715 61.1134 61.4627 61.6766 62.1678 62.5133 62.8013 62.8187 62.9743 63.3833 63.5556 63.7744 63.8722 64.4096 64.6286 64.7726 64.8982 64.9148 65.3731 65.4685 65.6947 65.9080 66.0861 66.4353 66.8317 66.9208 67.0754 67.4207 67.5527 67.8008 67.8193 68.2849 68.5969 68.8550 69.3780 69.5821 69.8596 70.5011 70.7005 71.1612 71.3881 71.5919 71.7938 71.9443 72.4437 72.8198 72.8429 73.0528 73.5065 73.6746 74.0788 74.4221 74.5870 74.6616 75.0159 75.1204 75.1900 75.3282 75.7503 75.9496 76.2318 76.5887 76.8504 77.5454 77.7325 77.9735 78.1661 78.4924 78.6293 78.7901 78.8189 79.1052 79.3546 79.3986 79.6628 79.7102 80.0391 80.3887 80.5031 80.8993 81.0107 81.2438 81.3563 81.4202 81.5393 81.7317 81.7407 82.0092 82.0785 82.2683 82.3696 82.7316 83.0043 83.0216 83.3443 83.4130 83.4317 83.5947 83.7953 83.8915 84.0378 84.3180 84.4771 84.5676 84.6492 84.7932 85.0262 85.0654 85.4052 85.5620 85.6275 85.7881 86.0469 86.1095 86.3038 86.4246 86.5019 86.9453 87.1531 87.3677 87.3865 87.5051 87.7427 87.8927 88.2191 88.3696 88.4579 88.6212 88.7177 88.8638 89.0033 89.0305 89.1989 89.4325 89.5484 89.7422 89.8717 89.8829 89.9912 90.0985 90.4187 90.5624 90.6905 90.9743 91.1001 91.3400 91.3729 91.5222 91.7118 91.7999 91.8700 92.1322 92.2069 92.5367 92.7018 92.9626 93.1826 93.2803 93.4256 93.5922 93.9994 94.2733 94.3547 94.5921 94.9105 95.0638 95.2007 95.4595 95.5725 95.6831 95.9811 96.2222 96.5147 96.6299 96.8792 96.9411 97.2417 97.3138 97.5282 97.7360 98.1260 98.2305 98.5146 98.5712 98.8185 99.1387 99.3141 99.4998 99.7716 99.9623 100.1521 100.3240 100.6464 100.7702 100.9667 101.1464 101.3636 101.4748 101.7105 102.2598 102.3695 102.4281 102.8182 103.1015 103.1959 103.3527 103.6224 103.8131 103.9081 104.0312 104.3295 104.9249 105.1307 105.2175 105.3839 105.4882 105.7099 106.1032 106.1692 106.3225 106.4436 106.6355 106.7351 106.9390 107.0608 107.4262 107.5689 107.6524 107.7896 108.1241 108.2437 108.5441 108.6843 108.8670 108.9644 109.1290 109.2838 109.4348 109.6682 110.0788 110.1519 110.3619 110.5534 110.7123 110.9184 110.9390 111.1890 111.3126 111.3935 111.5637 111.8708 112.1580 112.3925 112.5321 112.7705 113.0572 113.1548 113.4793 113.6957 114.0026 114.1099 114.3793 114.6003 114.7469 115.0809 115.1750 115.2086 115.4713 115.8174 115.9417 116.0946 116.2898 116.4424 116.9091 117.1579 117.3493 117.7002 117.8196 118.1620 118.2449 118.3549 118.8953 119.0551 119.2150 119.6572 119.9791 120.0208 120.4565 120.6659 120.7111 120.9379 121.1206 121.2189 121.3487 121.5691 121.8084 122.0568 122.3310 122.6762 122.8497 122.9129 123.1578 123.6004 123.6691 123.9561 124.5306 125.2182 125.5731 125.8021 126.5167 126.7204 126.9240 127.2139 127.4268 127.7207 128.0163 128.2680 128.6863 129.6043 129.9796 130.1722 130.6769 130.7842 130.8624 131.4164 131.5933 131.7576 132.3549 132.5700 132.9295 133.4202 133.9891 134.0530 134.0951 134.5102 134.8279 134.9821 135.1156 135.3077 135.6450 135.9301 135.9917 136.2398 136.6868 137.0159 137.4889 137.5993 138.0572 138.1601 138.3994 138.8530 138.9115 139.0550 139.2318 140.0966 140.2362 140.6009 140.9819 141.6093 142.1012 142.2139 142.4528 142.9118 143.1456 143.3359 143.6574 143.9261 144.3535 144.7471 144.9165 145.3576 146.1773 146.4652 146.8475 147.0185 147.3752 147.7957 148.2229 148.4484 148.5934 148.7033 148.9521 149.1177 149.5272 149.6458 149.9037 149.9677 150.7050 150.8173 151.3220 151.5986 151.8691 152.3167 152.3781 152.8698 152.9890 153.1417 153.4572 153.7685 153.9534 154.6553 154.7422 155.1091 155.2216 155.5457 155.6798 156.0560 156.4621 157.1620 157.7346 158.1790 158.4253 158.6802 159.1689 159.8755 160.2386 160.7819 161.8304 162.8627 163.8795 164.5868 165.5734 166.2833 168.7915 168.8878 169.6712 170.4137 171.4446 173.5084 174.8176 175.9082 176.6466 177.0082 187.4430 187.8878 188.2766 188.4612 188.6048 188.8164 188.9647 189.1024 189.3139 189.4250 189.6225 190.2065 192.4039 192.4924 193.5322 194.5704 195.5910 195.7887 196.7216 202.8094 202.9112 203.1553 205.0519 205.6717 206.2829 209.1319 210.1684 221.5028 222.8986 223.3667 227.2462 227.9710 228.8543 229.1660 229.5593 232.9431 233.7958 235.7978 238.7773 240.8752 241.6047 244.6193 246.2380 247.4312 248.0207 250.6443 251.9056 294.7627 297.3749 312.4549 615.2708 625.8789 626.1267 629.3136 632.9224 635.3083 636.8584 637.5404 639.4033 640.5440 641.7444 645.7420 646.2353 646.9065 653.0725 713.6876 883.4139 895.4281 905.9919 1210.8491 1558.4801 1560.5294 1566.4009 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 Cl F F F O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.087926 -0.181755 -0.176997 -0.176196 -0.377825 -0.034452 -0.308878 -0.384976 0.249058 -0.015728 0.023416 0.133238 -0.062568 -0.147267 -0.262049 -0.079242 -0.122192 -0.279986 0.070902 0.558256 -0.085711 0.083235 -0.117975 0.143335 0.134279 0.100050 0.082111 0.063651 0.041898 0.153998 0.134116 0.181190 0.084787 0.094588 0.083841 0.163984 0.151286 0.170506 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 Cl F F F O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 17.0879 9.1818 9.1770 9.1762 8.3778 7.0345 7.3089 7.3850 5.7509 6.0157 5.9766 5.8668 6.0626 6.1473 6.2620 6.0792 6.1222 6.2800 5.9291 5.4417 6.0857 5.9168 6.1180 0.8567 0.8657 0.9000 0.9179 0.9363 0.9581 0.8460 0.8659 0.8188 0.9152 0.9054 0.9162 0.8360 0.8487 0.8295 17.0000 9.0000 9.0000 9.0000 8.0000 7.0000 7.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.0879 -0.1818 -0.1770 -0.1762 -0.3778 -0.0345 -0.3089 -0.3850 0.2491 -0.0157 0.0234 0.1332 -0.0626 -0.1473 -0.2620 -0.0792 -0.1222 -0.2800 0.0709 0.5583 -0.0857 0.0832 -0.1180 0.1433 0.1343 0.1000 0.0821 0.0637 0.0419 0.1540 0.1341 0.1812 0.0848 0.0946 0.0838 0.1640 0.1513 0.1705 1.2159 1.1119 1.1272 1.1233 1.9218 3.3448 3.0031 3.1140 3.8657 3.9676 3.9215 3.9089 3.8555 3.8330 4.0033 3.9770 3.9041 3.9611 4.0549 4.4265 3.9399 3.8619 4.0382 0.9871 0.9865 0.9963 0.9941 1.0121 1.0128 1.0027 1.0241 1.0068 1.0017 1.0015 1.0007 1.0003 0.9999 0.9986 1.2159 1.1119 1.1272 1.1233 1.9218 3.3448 3.0031 3.1140 3.8657 3.9676 3.9215 3.9089 3.8555 3.8330 4.0033 3.9770 3.9041 3.9611 4.0549 4.4265 3.9399 3.8619 4.0382 0.9871 0.9865 0.9963 0.9941 1.0121 1.0128 1.0027 1.0241 1.0068 1.0017 1.0015 1.0007 1.0003 0.9999 0.9986 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 1.0073 1.1044 1.1421 1.1386 0.9274 0.9270 1.0691 1.0825 1.1833 1.7831 1.0605 1.7559 1.2947 0.9369 0.9645 0.9939 0.9567 0.9767 1.0024 1.3642 1.3501 0.9388 0.9905 0.9942 1.4000 1.0042 1.4251 0.9959 1.4003 0.9509 1.7289 0.9540 0.9949 0.9945 0.9935 0.9532 1.3648 0.9777 0.9678 0 21 1 19 2 19 3 19 4 9 4 10 5 8 5 16 5 18 6 8 6 11 7 18 7 22 8 9 9 23 9 24 10 12 10 25 10 26 11 13 11 14 12 17 12 27 12 28 13 15 13 19 14 20 14 29 15 21 15 30 16 22 16 31 17 32 17 33 17 34 18 35 20 21 20 36 22 37 -0.019173672 -1579.986559356718 27.46011 -28.26637 -0.80626 29.30224 -27.17341 2.12883 2.91212 -2.32777 0.58435 2.35020 5.97373